(3S,3aS,6R,6aR,8S,9S,9aS,9bS)-8-[tert-butyl(dimethyl)silyl]oxy-3,6,9-trimethyl-6-trimethylsilyloxy-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one

C24H46O4Si2 — CID 10874127

IUPAC(3S,3aS,6R,6aR,8S,9S,9aS,9bS)-8-[tert-butyl(dimethyl)silyl]oxy-3,6,9-trimethyl-6-trimethylsilyloxy-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one
SMILESC[C@H]1[C@@H]2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@@](C)(O[Si](C)(C)C)[C@@H]2C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H46O4Si2/c1-15-17-12-13-24(6,28-29(7,8)9)18-14-19(27-30(10,11)23(3,4)5)16(2)20(18)21(17)26-22(15)25/h15-21H,12-14H2,1-11H3/t15-,16+,17-,18+,19-,20-,21-,24+/m0/s1
InChIKeyHFRXXKQTPZQYIU-ACVGGWMKSA-N
MW454.80 g/mol
LogP6.23
Rot. Bonds4

About (3S,3aS,6R,6aR,8S,9S,9aS,9bS)-8-[tert-butyl(dimethyl)silyl]oxy-3,6,9-trimethyl-6-trimethylsilyloxy-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one

(3S,3aS,6R,6aR,8S,9S,9aS,9bS)-8-[tert-butyl(dimethyl)silyl]oxy-3,6,9-trimethyl-6-trimethylsilyloxy-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one (PubChem CID 10874127) has the molecular formula C24H46O4Si2 and a molecular weight of 454.80 g/mol. Its IUPAC name is (3S,3aS,6R,6aR,8S,9S,9aS,9bS)-8-[tert-butyl(dimethyl)silyl]oxy-3,6,9-trimethyl-6-trimethylsilyloxy-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one.

Molecular Properties

Compound Name(3S,3aS,6R,6aR,8S,9S,9aS,9bS)-8-[tert-butyl(dimethyl)silyl]oxy-3,6,9-trimethyl-6-trimethylsilyloxy-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one
PubChem CID10874127
Molecular FormulaC24H46O4Si2
Molecular Weight454.80 g/mol
Exact Mass454.29
IUPAC Name(3S,3aS,6R,6aR,8S,9S,9aS,9bS)-8-[tert-butyl(dimethyl)silyl]oxy-3,6,9-trimethyl-6-trimethylsilyloxy-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one
SMILESC[C@H]1[C@@H]2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@@](C)(O[Si](C)(C)C)[C@@H]2C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H46O4Si2/c1-15-17-12-13-24(6,28-29(7,8)9)18-14-19(27-30(10,11)23(3,4)5)16(2)20(18)21(17)26-22(15)25/h15-21H,12-14H2,1-11H3/t15-,16+,17-,18+,19-,20-,21-,24+/m0/s1
InChIKeyHFRXXKQTPZQYIU-ACVGGWMKSA-N
XLogP6.23
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.80
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (3S,3aS,6R,6aR,8S,9S,9aS,9bS)-8-[tert-butyl(dimethyl)silyl]oxy-3,6,9-trimethyl-6-trimethylsilyloxy-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one with MolForge

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Related Compounds

(8-Hydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-6-yl) acetate
CID 495342
(3aS,6S,6aR,9R,9aR,9bS)-6-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-3a,4,5,6,6a,7,8,9,9a,9b-decahydro-3H-azuleno[4,5-b]furan-2-one
CID 162406240
[(3S,6R,8S,9S,9bS)-8-hydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-6-yl] acetate
CID 90662298
[(6R,8S)-8-hydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-6-yl] acetate
CID 6711992
Ztbzcoxvnczcfn-khplsvmasa-
CID 21673609
2,3,3a,4,5,6,6a,7,8,9,9a,9b-Dodecahydroazuleno[4,5-b]furan-7-yl octanoate
CID 135346666
ethyl 2-[(1S,2S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methylcyclopentyl]acetate
CID 10670985
(3R,3aR,6R,6aR,8S,9S,9aS,9bR)-8-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3,6,9-trimethyl-6-trimethylsilyloxy-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-2-one
CID 10961702
(3S,3aS,6R,6aR,8S,9S,9aS,9bS)-8-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,6,9-trimethyl-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one
CID 11090253
(3S,3aS,6R,6aR,8S,9S,9aS,9bS)-3,6,9-trimethyl-6,8-bis(trimethylsilyloxy)-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one
CID 11090935
[(2S,3S,3aS,4R,8R,8aR)-2-[tert-butyl(dimethyl)silyl]oxy-3,8-dimethyl-5-oxo-8-trimethylsilyloxy-1,2,3,3a,4,6,7,8a-octahydroazulen-4-yl] 2-oxopropanoate
CID 11102950
(3S,3aR,6R,6aR,8S,9S,9aS,9bR)-8-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3,6,9-trimethyl-6-trimethylsilyloxy-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-2-one
CID 11113450

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6R,6aR,8S,9S,9aS,9bS)-8-[tert-butyl(dimethyl)silyl]oxy-3,6,9-trimethyl-6-trimethylsilyloxy-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one?
The IUPAC name of (3S,3aS,6R,6aR,8S,9S,9aS,9bS)-8-[tert-butyl(dimethyl)silyl]oxy-3,6,9-trimethyl-6-trimethylsilyloxy-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one (CID 10874127) is (3S,3aS,6R,6aR,8S,9S,9aS,9bS)-8-[tert-butyl(dimethyl)silyl]oxy-3,6,9-trimethyl-6-trimethylsilyloxy-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one.
What is the SMILES notation for (3S,3aS,6R,6aR,8S,9S,9aS,9bS)-8-[tert-butyl(dimethyl)silyl]oxy-3,6,9-trimethyl-6-trimethylsilyloxy-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one?
The canonical SMILES for (3S,3aS,6R,6aR,8S,9S,9aS,9bS)-8-[tert-butyl(dimethyl)silyl]oxy-3,6,9-trimethyl-6-trimethylsilyloxy-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one is C[C@H]1[C@@H]2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@@](C)(O[Si](C)(C)C)[C@@H]2C[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3S,3aS,6R,6aR,8S,9S,9aS,9bS)-8-[tert-butyl(dimethyl)silyl]oxy-3,6,9-trimethyl-6-trimethylsilyloxy-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one?
The InChIKey is HFRXXKQTPZQYIU-ACVGGWMKSA-N. The full InChI is InChI=1S/C24H46O4Si2/c1-15-17-12-13-24(6,28-29(7,8)9)18-14-19(27-30(10,11)23(3,4)5)16(2)20(18)21(17)26-22(15)25/h15-21H,12-14H2,1-11H3/t15-,16+,17-,18+,19-,20-,21-,24+/m0/s1.
What are the key properties of (3S,3aS,6R,6aR,8S,9S,9aS,9bS)-8-[tert-butyl(dimethyl)silyl]oxy-3,6,9-trimethyl-6-trimethylsilyloxy-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one?
(3S,3aS,6R,6aR,8S,9S,9aS,9bS)-8-[tert-butyl(dimethyl)silyl]oxy-3,6,9-trimethyl-6-trimethylsilyloxy-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one has a molecular weight of 454.80 g/mol, XLogP of 6.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6R,6aR,8S,9S,9aS,9bS)-8-[tert-butyl(dimethyl)silyl]oxy-3,6,9-trimethyl-6-trimethylsilyloxy-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one is sourced from PubChem (CID 10874127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).